2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid

C21H27N7O4 — CID 146223710

IUPAC2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2nc(N3CCN(c4ncc(C(=O)O)cn4)CC3)ncc2C1
InChIInChI=1S/C21H27N7O4/c1-21(2,3)32-20(31)28-5-4-16-15(13-28)12-24-19(25-16)27-8-6-26(7-9-27)18-22-10-14(11-23-18)17(29)30/h10-12H,4-9,13H2,1-3H3,(H,29,30)
InChIKeyWQNCCVSDTQXJHG-UHFFFAOYSA-N
MW441.49 g/mol
LogP1.58
Rot. Bonds3

About 2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid

2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 146223710) has the molecular formula C21H27N7O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID146223710
Molecular FormulaC21H27N7O4
Molecular Weight441.49 g/mol
Exact Mass441.21
IUPAC Name2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2nc(N3CCN(c4ncc(C(=O)O)cn4)CC3)ncc2C1
InChIInChI=1S/C21H27N7O4/c1-21(2,3)32-20(31)28-5-4-16-15(13-28)12-24-19(25-16)27-8-6-26(7-9-27)18-22-10-14(11-23-18)17(29)30/h10-12H,4-9,13H2,1-3H3,(H,29,30)
InChIKeyWQNCCVSDTQXJHG-UHFFFAOYSA-N
XLogP1.58
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid (CID 146223710) is 2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid is CC(C)(C)OC(=O)N1CCc2nc(N3CCN(c4ncc(C(=O)O)cn4)CC3)ncc2C1.
What is the InChIKey of 2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is WQNCCVSDTQXJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O4/c1-21(2,3)32-20(31)28-5-4-16-15(13-28)12-24-19(25-16)27-8-6-26(7-9-27)18-22-10-14(11-23-18)17(29)30/h10-12H,4-9,13H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid?
2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 441.49 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 146223710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).